(2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide

C26H28Br2ClN5O — CID 11399390

IUPAC(2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@@H]1CCCCN1C1c2ncc(Br)cc2CCc2cc(Cl)cc(Br)c21
InChIInChI=1S/C26H28Br2ClN5O/c27-19-12-18-6-5-17-13-20(29)14-21(28)23(17)25(24(18)32-15-19)34-10-2-1-4-22(34)26(35)31-7-3-9-33-11-8-30-16-33/h8,11-16,22,25H,1-7,9-10H2,(H,31,35)/t22-,25?/m0/s1
InChIKeyRTIZDEKMFQRQBY-XADRRFQNSA-N
MW621.81 g/mol
LogP5.71
Rot. Bonds6

About (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide

(2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide (PubChem CID 11399390) has the molecular formula C26H28Br2ClN5O and a molecular weight of 621.81 g/mol. Its IUPAC name is (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide
PubChem CID11399390
Molecular FormulaC26H28Br2ClN5O
Molecular Weight621.81 g/mol
Exact Mass619.03
IUPAC Name(2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@@H]1CCCCN1C1c2ncc(Br)cc2CCc2cc(Cl)cc(Br)c21
InChIInChI=1S/C26H28Br2ClN5O/c27-19-12-18-6-5-17-13-20(29)14-21(28)23(17)25(24(18)32-15-19)34-10-2-1-4-22(34)26(35)31-7-3-9-33-11-8-30-16-33/h8,11-16,22,25H,1-7,9-10H2,(H,31,35)/t22-,25?/m0/s1
InChIKeyRTIZDEKMFQRQBY-XADRRFQNSA-N
XLogP5.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide (CID 11399390) is (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide is O=C(NCCCn1ccnc1)[C@@H]1CCCCN1C1c2ncc(Br)cc2CCc2cc(Cl)cc(Br)c21.
What is the InChIKey of (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide?
The InChIKey is RTIZDEKMFQRQBY-XADRRFQNSA-N. The full InChI is InChI=1S/C26H28Br2ClN5O/c27-19-12-18-6-5-17-13-20(29)14-21(28)23(17)25(24(18)32-15-19)34-10-2-1-4-22(34)26(35)31-7-3-9-33-11-8-30-16-33/h8,11-16,22,25H,1-7,9-10H2,(H,31,35)/t22-,25?/m0/s1.
What are the key properties of (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide?
(2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide has a molecular weight of 621.81 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide is sourced from PubChem (CID 11399390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).